4-methyl-6-[(E)-5-(6-piperidin-1-ylpurin-9-yl)pent-2-enoxy]chromen-2-one

C25H27N5O3 — CID 71816334

IUPAC4-methyl-6-[(E)-5-(6-piperidin-1-ylpurin-9-yl)pent-2-enoxy]chromen-2-one
SMILESCc1cc(=O)oc2ccc(OC/C=C/CCn3cnc4c(N5CCCCC5)ncnc43)cc12
InChIInChI=1S/C25H27N5O3/c1-18-14-22(31)33-21-9-8-19(15-20(18)21)32-13-7-3-6-12-30-17-28-23-24(26-16-27-25(23)30)29-10-4-2-5-11-29/h3,7-9,14-17H,2,4-6,10-13H2,1H3/b7-3+
InChIKeyLIFICNZLRORTHU-XVNBXDOJSA-N
MW445.52 g/mol
LogP4.26
Rot. Bonds7

About 4-methyl-6-[(E)-5-(6-piperidin-1-ylpurin-9-yl)pent-2-enoxy]chromen-2-one

4-methyl-6-[(E)-5-(6-piperidin-1-ylpurin-9-yl)pent-2-enoxy]chromen-2-one (PubChem CID 71816334) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 4-methyl-6-[(E)-5-(6-piperidin-1-ylpurin-9-yl)pent-2-enoxy]chromen-2-one.

Molecular Properties

Compound Name4-methyl-6-[(E)-5-(6-piperidin-1-ylpurin-9-yl)pent-2-enoxy]chromen-2-one
PubChem CID71816334
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name4-methyl-6-[(E)-5-(6-piperidin-1-ylpurin-9-yl)pent-2-enoxy]chromen-2-one
SMILESCc1cc(=O)oc2ccc(OC/C=C/CCn3cnc4c(N5CCCCC5)ncnc43)cc12
InChIInChI=1S/C25H27N5O3/c1-18-14-22(31)33-21-9-8-19(15-20(18)21)32-13-7-3-6-12-30-17-28-23-24(26-16-27-25(23)30)29-10-4-2-5-11-29/h3,7-9,14-17H,2,4-6,10-13H2,1H3/b7-3+
InChIKeyLIFICNZLRORTHU-XVNBXDOJSA-N
XLogP4.26
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

9-Butyl-8-(2,5-Dimethoxy-Benzyl)-9h-Purin-6-Ylamine
CID 448969
9-Butyl-8-(2,5-Dimethoxy-Benzyl)-2-Fluoro-9h-Purin-6-Ylamine
CID 448974
9-Butyl-8-(3-Methoxybenzyl)-9h-Purin-6-Amine
CID 5289228
8-(3-Methoxyphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride
CID 68603000
9-(2-o-Tolyloxy-ethyl)-9H-purin-6-ylamine
CID 757354
2H-1-Benzopyran-2-one, 7-(2-(6-amino-9H-purin-9-yl)ethoxy)-4-methyl-
CID 3074200
9-[(2R,5S)-5-[(6-methoxy-2-oxo-4H-1,3,2$l^{5}-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]purin-6-amine
CID 468151
[3-[1-[6-(Dimethylamino)purin-9-yl]ethyl]phenyl] acetate
CID 14890860
[3-[[6-(Dimethylamino)purin-9-yl]methyl]phenyl] acetate
CID 44264734
8-(2-Methoxyphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride
CID 71761847
4-[9-[[4-(4-Methoxyphenyl)phenyl]methyl]-8-methylpurin-6-yl]morpholine
CID 137631455
9-[(3-methoxy-4-methyl-phenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
CID 5271780

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[(E)-5-(6-piperidin-1-ylpurin-9-yl)pent-2-enoxy]chromen-2-one?
The IUPAC name of 4-methyl-6-[(E)-5-(6-piperidin-1-ylpurin-9-yl)pent-2-enoxy]chromen-2-one (CID 71816334) is 4-methyl-6-[(E)-5-(6-piperidin-1-ylpurin-9-yl)pent-2-enoxy]chromen-2-one.
What is the SMILES notation for 4-methyl-6-[(E)-5-(6-piperidin-1-ylpurin-9-yl)pent-2-enoxy]chromen-2-one?
The canonical SMILES for 4-methyl-6-[(E)-5-(6-piperidin-1-ylpurin-9-yl)pent-2-enoxy]chromen-2-one is Cc1cc(=O)oc2ccc(OC/C=C/CCn3cnc4c(N5CCCCC5)ncnc43)cc12.
What is the InChIKey of 4-methyl-6-[(E)-5-(6-piperidin-1-ylpurin-9-yl)pent-2-enoxy]chromen-2-one?
The InChIKey is LIFICNZLRORTHU-XVNBXDOJSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-18-14-22(31)33-21-9-8-19(15-20(18)21)32-13-7-3-6-12-30-17-28-23-24(26-16-27-25(23)30)29-10-4-2-5-11-29/h3,7-9,14-17H,2,4-6,10-13H2,1H3/b7-3+.
What are the key properties of 4-methyl-6-[(E)-5-(6-piperidin-1-ylpurin-9-yl)pent-2-enoxy]chromen-2-one?
4-methyl-6-[(E)-5-(6-piperidin-1-ylpurin-9-yl)pent-2-enoxy]chromen-2-one has a molecular weight of 445.52 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[(E)-5-(6-piperidin-1-ylpurin-9-yl)pent-2-enoxy]chromen-2-one is sourced from PubChem (CID 71816334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).